2-[3-chloro-5-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 296286
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: c1c(cc(cc1OC(F)(F)F)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(cc(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O3/c10-6-1-5(3-8(14)15)2-7(4-6)16-9(11,12)13/h1-2,4H,3H2,(H,14,15)
• InChIKey: IZAMKCJWACMTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-chloro-5-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 3-Chloro-5-(trifluoromethoxy)phenylacetic acid; 3-氯-5-(三氟甲氧基)苯乙酸

Database IDs

• MDL Number: MFCD06660313
• PubChem SID: 180681817
• PubChem CID: 21904638

CALCULATED PROPERTIES

• Acid pKa: 3.2483761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4144222
• LogD (pH = 7.4): 0.20961662
• Log P: 3.6461504
• Molar Refractivity: 45.2407 cm^3
• Polarizability: 18.640564 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%